2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride

C15H12ClNO3S — CID 53435689

IUPAC2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride
SMILESO=C1c2cc(S(=O)(=O)Cl)ccc2CN1Cc1ccccc1
InChIInChI=1S/C15H12ClNO3S/c16-21(19,20)13-7-6-12-10-17(15(18)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyNWJOENBYTJYOPT-UHFFFAOYSA-N
MW321.78 g/mol
LogP2.77
Rot. Bonds3

About 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride

2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride (PubChem CID 53435689) has the molecular formula C15H12ClNO3S and a molecular weight of 321.78 g/mol. Its IUPAC name is 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride.

Molecular Properties

Compound Name2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride
PubChem CID53435689
Molecular FormulaC15H12ClNO3S
Molecular Weight321.78 g/mol
Exact Mass321.02
IUPAC Name2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride
SMILESO=C1c2cc(S(=O)(=O)Cl)ccc2CN1Cc1ccccc1
InChIInChI=1S/C15H12ClNO3S/c16-21(19,20)13-7-6-12-10-17(15(18)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2
InChIKeyNWJOENBYTJYOPT-UHFFFAOYSA-N
XLogP2.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.78
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzyl-3-oxo-6-phenyl-1H-isoindole-5-sulfonyl chloride
CID 53435688
2-benzyl-6-(methoxymethyl)-3H-isoindol-1-one
CID 10635540
2-benzyl-3-oxo-1H-isoindole-5-carboxylic acid
CID 67265769
2-benzyl-6-(dichloromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 11565772
2-[(4-aminophenyl)methyl]-3H-isoindol-1-one
CID 171099750
4-[(3-benzyl-5-oxo-1,3-thiazolidin-2-ylidene)amino]benzenesulfonyl chloride
CID 73352526
2-[2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindol-5-yl]acetic acid
CID 174188826
1-benzyl-3,4-dichloro-2H-pyrrol-5-one
CID 22345347
2-ethyl-1,3-dihydroisoindole-5-sulfonyl chloride
CID 84802969
6-chloro-3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-5-sulfonamide
CID 13473194
2-benzyl-5-chloro-7-methyl-3H-isoindol-1-one;ethane
CID 90733514
2-(2H-benzotriazol-5-ylmethyl)-3H-isoindol-1-one
CID 176907257

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
The IUPAC name of 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride (CID 53435689) is 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride.
What is the SMILES notation for 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
The canonical SMILES for 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride is O=C1c2cc(S(=O)(=O)Cl)ccc2CN1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
The InChIKey is NWJOENBYTJYOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO3S/c16-21(19,20)13-7-6-12-10-17(15(18)14(12)8-13)9-11-4-2-1-3-5-11/h1-8H,9-10H2.
What are the key properties of 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride?
2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride has a molecular weight of 321.78 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-oxo-1H-isoindole-5-sulfonyl chloride is sourced from PubChem (CID 53435689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).